2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(5-phenylpyridin-2-yl)acetamide

• ChemBase编号: 629446
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)Nc1ncc(c2ccccc2)cc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)Nc1ccc(cn1)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c27-20(15-26-21(28)12-18(14-23-26)25-10-4-5-11-25)24-19-9-8-17(13-22-19)16-6-2-1-3-7-16/h1-3,6-9,12-14H,4-5,10-11,15H2,(H,22,24,27)
• InChIKey: KEBRVJCVRFZPIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(5-phenylpyridin-2-yl)acetamide
• IUPAC传统名: 2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]-N-(5-phenylpyridin-2-yl)acetamide
• 别名: 2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]-N-(5-phenyl-2-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.332256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9394739
• LogD (pH = 7.4): 1.9443069
• Log P: 1.9444195
• 摩尔折射率: 109.7475 cm^3
• 极化性: 41.362682 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.44
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5